GENERAL INFO

Title: 000187765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.445129679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2268 -2.3192 -0.2456 4.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3552 -93.2906 -77.7747 9.4968 2.9037 0.3888

JOB |

Energies

Energy Value Units
SCF Done: -695.445125911 Eh
Zero-point correction 0.169814 Eh
Thermal correction to Energy 0.182326 Eh
Thermal correction to Enthalpy 0.183270 Eh
Thermal correction to Gibbs Free Energy 0.129692 Eh
Sum of electronic and zero-point Energies -695.275312 Eh
Sum of electronic and thermal Energies -695.262800 Eh
Sum of electronic and thermal Enthalpies -695.261856 Eh
Sum of electronic and thermal Free Energies -695.315434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1488 2.4592 -0.2096 4.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0262 -93.9054 -77.8021 10.0304 -2.7580 -0.6111

Report data Creative Commons License
This HTML file Creative Commons License